Optimization of the Reax force field for the lithium–oxygen system using a high fidelity charge model-Reference-Cited by-同舟云学术

Optimization of the Reax force field for the lithium–oxygen system using a high fidelity charge model

Published:2020-08-28 Issue:8 Volume:153 Page:084107
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

O’Hearn Kurt A.¹,Swift Michael W.²^ORCID,Liu Jialin²,Magoulas Ilias³^ORCID,Piecuch Piotr³⁴^ORCID,van Duin Adri C. T.⁵^ORCID,Aktulga H. Metin¹^ORCID,Qi Yue²⁶^ORCID

Affiliation:

1. Department of Computer Science and Engineering, Michigan State University, East Lansing, Michigan 48824, USA

2. Department of Chemical Engineering and Materials Science, Michigan State University, East Lansing, Michigan 48824, USA

3. Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, USA

4. Department of Physics and Astronomy, Michigan State University, East Lansing, Michigan 48824, USA

5. Department of Mechanical Engineering, Pennsylvania State University, University Park, Pennsylvania 16802, USA

6. School of Engineering, Brown University, Providence, Rhode Island 02912, USA

Funder

National Science Foundation

U.S. Department of Energy

Army Research Laboratory

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/am-pdf/10.1063/5.0014406

Reference62 articles.

1. Inhomogeneous Electron Gas

2. Mechanics of nanocrack: Fracture, dislocation emission, and amorphization

3. VI. The phenomena of rupture and flow in solids

4. Molecular Dynamics Simulation of Mechanical Deformation of Ultra-Thin Metal and Ceramic Films

5. Molecular dynamics simulations of plastic deformation in Nb/NbC multilayers

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